pele.thermodynamics.heat_capacity

pele.thermodynamics.heat_capacity.dos_to_cv()

Source

def dos_to_cv(energies, ldos, T, K=1.0):

compute the heat capacity and other thermodynamic quantities from density of states

Parameters:

energiesarray

array of energies

ldosarray

ldos[i] is the log of the density of states at energy energies[i]

Tarray

Temperatures at which to do the calculations. Should be normalized by the Bolzmann constant (you should pass k_B*T)

Kint

number of vibrational degrees of freedom (3*N-6 for clusters)

pele.thermodynamics.heat_capacity.minima_to_cv()

Source

def minima_to_cv(minima, kT, k):

compute the heat capacity and other thermodynamic quantities from a list of minima using the harmonic approximation

Parameters:

minimalist of Minimum objects

mimima from which to compute the thermodynamic computations

kTarray

Temperatures at which to do the calculations. Should be normalized by the Bolzmann constant (you should pass k_B*T)

kint

number of degrees of vibrational freedom (3*N-6 for clusters)

Notes

See DJW Energy Landscapes book page 371 Za = P * exp(-beta Ea) / (beta * h * nu_bar)**k / O_a